Geometry & MOs

Info

ID:	133787
PubChem CID:	51589326
Reduced:	F2N3O3H21C22 (1)
Stoich.:	A2B3C3D21E22 (1)
Weight, g/mol:	397.203979
ΔH_f, kcal/mol:	-169.01
Dipole, Da:	7.41
IP(EA), eV:	-9.01(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(2-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-pyridin-1-ium-2-ylpiperidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)[C@@H]2CC(=O)N(C2)C3=CC(=CC=C3)F)C(=O)C4=CC=CC=C4F

DOS

IR

Vibrations